Structure of molecule 155056

Molecule card · MolClass #155056

Nc1scc(n1)C(=NOCC(O)=O)C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O

Nc1scc(n1)C(=NOCC(O)=O)C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
155056
InChIKey
OKBVVJOGVLARMR-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C1=C(C=C)CSC2N1C(=O)C2NC(=O)C(=NOCC(=O)O)C=3N=C(SC3)N
Standard InChI
InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)
Stored Murcko scaffold
n1cscc1[CH][CH]NC2[CH]N3C=CCSC32

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-11-01
Hydrogen bond donors
4
CDK 2.12 · 2026-11-01
Rotatable bonds
9
CDK 2.12 · 2026-11-01
Topological polar surface area
238.05 Ų
CDK 2.12 · 2026-11-01
Molecular weight
453.452 g/mol
CDK 2.12 · 2026-11-01
XLogP
-0.367
CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
23.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
69.7%
Applicability domain
Outside domain
Scaffold similarity
23.7%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.0%
Applicability domain
In domain
Scaffold similarity
72.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
91.8%
Applicability domain
In domain
Scaffold similarity
68.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
68.6%
Applicability domain
Outside domain
Scaffold similarity
25.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
94.2%
Applicability domain
Outside domain
Scaffold similarity
26.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
87.9%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
37.9%

Recorded

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin+

Model confidence
76.3%
Applicability domain
Outside domain
Scaffold similarity
22.1%

Recorded

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
20.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
22.7%

Recorded

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
25.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
55.8%
Applicability domain
Outside domain
Scaffold similarity
36.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
74.0%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
22.2%

Recorded

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence
82.7%
Applicability domain
In domain
Scaffold similarity
77.6%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
29.3%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
89.0%
Applicability domain
In domain
Scaffold similarity
70.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.